GENERAL INFO

Title: 000176590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 Cl 1 N 1 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1393.25461906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7089 -9.1654 -0.3601 9.5641

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0024 -117.3279 -135.2946 -4.8866 -0.1391 0.5389

JOB |

Energies

Energy Value Units
SCF Done: -1393.25457835 Eh
Zero-point correction 0.238537 Eh
Thermal correction to Energy 0.257950 Eh
Thermal correction to Enthalpy 0.258894 Eh
Thermal correction to Gibbs Free Energy 0.188937 Eh
Sum of electronic and zero-point Energies -1393.016042 Eh
Sum of electronic and thermal Energies -1392.996628 Eh
Sum of electronic and thermal Enthalpies -1392.995684 Eh
Sum of electronic and thermal Free Energies -1393.065641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2001 9.0126 0.0427 9.5639

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6257 -114.4155 -135.3064 -2.9273 0.2995 0.0779

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